[2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate

C48H57F3N10O8S2 — CID 59584778

About [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate

[2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate (PubChem CID 59584778) has the molecular formula C48H57F3N10O8S2 and a molecular weight of 1023.17 g/mol. Its IUPAC name is [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate.

Molecular Properties

• Compound Name: [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate
• PubChem CID: 59584778
• Molecular Formula: C48H57F3N10O8S2
• Molecular Weight: 1023.17 g/mol
• Exact Mass: 1022.38
• IUPAC Name: [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate
• SMILES: Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1COC(=O)[C@@H](CCCCNC(=O)CCCCCCC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC(=O)c1ccc(N=[N+]=[N-])cc1
• InChI: InChI=1S/C48H57F3N10O8S2/c1-30-26-32(40-27-42(48(49,50)51)59-61(40)35-21-23-37(24-22-35)71(53,67)68)15-16-33(30)28-69-46(65)38(55-45(64)31-17-19-34(20-18-31)58-60-52)12-8-9-25-54-43(63)14-5-3-2-4-10-36(62)11-6-7-13-41-44-39(29-70-41)56-47(66)57-44/h15-24,26-27,38-39,41,44H,2-14,25,28-29H2,1H3,(H,54,63)(H,55,64)(H2,53,67,68)(H2,56,57,66)/t38-,39+,41+,44+/m1/s1
• InChIKey: JKOUPGCSJROXTM-NULJBMQMSA-N
• XLogP: 8.22
• TPSA: 269.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.17
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate?

The IUPAC name of [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate (CID 59584778) is [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate.

What is the SMILES notation for [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate?

The canonical SMILES for [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate is Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)ccc1COC(=O)[C@@H](CCCCNC(=O)CCCCCCC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NC(=O)c1ccc(N=[N+]=[N-])cc1.

What is the InChIKey of [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate?

The InChIKey is JKOUPGCSJROXTM-NULJBMQMSA-N. The full InChI is InChI=1S/C48H57F3N10O8S2/c1-30-26-32(40-27-42(48(49,50)51)59-61(40)35-21-23-37(24-22-35)71(53,67)68)15-16-33(30)28-69-46(65)38(55-45(64)31-17-19-34(20-18-31)58-60-52)12-8-9-25-54-43(63)14-5-3-2-4-10-36(62)11-6-7-13-41-44-39(29-70-41)56-47(66)57-44/h15-24,26-27,38-39,41,44H,2-14,25,28-29H2,1H3,(H,54,63)(H,55,64)(H2,53,67,68)(H2,56,57,66)/t38-,39+,41+,44+/m1/s1.

What are the key properties of [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate?

[2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate has a molecular weight of 1023.17 g/mol, XLogP of 8.22, 26 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl (2R)-6-[[12-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-8-oxododecanoyl]amino]-2-[(4-azidobenzoyl)amino]hexanoate is sourced from PubChem (CID 59584778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).